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MMsINC code: MMs01450848

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₆

SMILES:

Clc1ccc(cc1N)C(OCC(=O)NC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C18H16ClN3O6/c19-12-3-1-10(7-13(12)20)17(24)28-9-16(23)22-18(25)21-11-2-4-14-15(8-11)27-6-5-26-14/h1-4,7-8H,5-6,9,20H2,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.538 kcal/mol

Physical Properties
Molecular Weight: 405.794 g/mol	logS: -4.69634	SlogP: 2.1985	Reactive groups: 0

Topological Properties
Globularity: 0.0118706	Sterimol/B1: 3.19815	Sterimol/B2: 3.37242	Sterimol/B3: 3.43258
Sterimol/B4: 5.2092	Sterimol/L: 22.3134

Surface and Volume Properties
Accessible surface: 654.273	Positive charged surface: 403.2	Negative charged surface: 251.073	Volume: 343
Hydrophobic surface: 445.482	Hydrophilic surface: 208.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.